SEQ2FUN

BioLiP

PDB CCD ID: J32
Number of entries in BioLiP: 0
Chemical formula: C28 H23 O6 P
InChI: InChI=1S/C28H23O6P/c29-16-25(34-35(30,31)32)18-33-17-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29H,16-18H2,(H2,30,31,32)/t25-/m0/s1
InChIKey: DRAAGOQDTFFLRI-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@@H](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O
OpenEye OEToolkits 2.0.6c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COC[C@H](CO)OP(=O)(O)O
OpenEye OEToolkits 2.0.6c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5)COCC(CO)OP(=O)(O)O
CACTVS 3.385OC[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)O[P](O)(O)=O
Name:[(2~{S})-1-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl] dihydrogen phosphate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).